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Compound Detail

CHEMBL5900637

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CCOc1cc(-c2ccc(N3CCN(C(=O)[C@@H](c4cccc(Cl)c4)N(C)C)CC3)nc2)c2c(C#N)cnn2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5900637
Phase Preclinical
Structure Type MOL
InChI Key OSPIOOAIQOTFCG-MUUNZHRXSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

544.1
MW (Da)
4.27
ALogP
8
HBA
0
HBD
90.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30ClN7O2
MW 544.06
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.85

Activity Summary

IC50 7 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.51 7.3443 30.7 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 30.7 nM 7.51 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 30.7 nM 7.51 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 30.7 nM 7.51 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 58.7 nM 7.23 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 58.7 nM 7.23 RET G810R Mutant Assay: The potency of a compound inhibiting G81 OR mutant RET k... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 61.4 nM 7.21 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 61.4 nM 7.21 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -

Data from ChEMBL 36 via Core Engine